Adrian E. Roitberg

TL;DR: This work presents a novel procedure to define the size and composition of essential dynamics subspaces associated with ligand-bound and lig and-free conformations and attempts to emphasize the main similarities and differences between the different essential dynamics in an unbiased way.

TL;DR: A conjugated polyelectrolyte (CPE) based on a poly(phenylene ethynylene) backbone designed to avoid interchain aggregation was adsorbed onto n-type zinc oxide (0001) single crystals as discussed by the authors.

TL;DR: The kinetic isotope effects for the enzyme-catalyzed Claisen rearrangement of chorismate to prephenate were determined using computational methods in this paper, and the predicted KIEs compare reasonably with the few available experimental values with both the theory and experiment obtaining a large KIE for the ether oxygen, indicating large polarization of the transition state geometry.

TL;DR: This work demonstrates the effect of cation adducts on gas-phase conformations of small, flexible molecules and offers an additional strategy for resolution of clinically relevant epimers.

TL;DR: Analysis of the electronic structure along the reaction suggests that this particular inhibition mechanism of MshA, a key retaining GT responsible for the first step of mycothiol biosynthesis, is associated with fluorine's high electronegative nature, which hinders phosphate release and proper stabilization of the transition state.